4-methyl-2-oxo-N-({2-[4-(pyridin-2-yl)piperazin-1-yl]pyridin-3-yl}methyl)pentanamide

• ChemBase编号: 760457
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: c1(N2CCN(c3ncccc3)CC2)c(CNC(=O)C(=O)CC(C)C)cccn1
• Canonical SMILES: CC(CC(=O)C(=O)NCc1cccnc1N1CCN(CC1)c1ccccn1)C
• InChI: InChI=1S/C21H27N5O2/c1-16(2)14-18(27)21(28)24-15-17-6-5-9-23-20(17)26-12-10-25(11-13-26)19-7-3-4-8-22-19/h3-9,16H,10-15H2,1-2H3,(H,24,28)
• InChIKey: WFPDOANFIDRRBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-oxo-N-({2-[4-(pyridin-2-yl)piperazin-1-yl]pyridin-3-yl}methyl)pentanamide
• IUPAC传统名: 4-methyl-2-oxo-N-({2-[4-(pyridin-2-yl)piperazin-1-yl]pyridin-3-yl}methyl)pentanamide
• 别名: 4-methyl-2-oxo-N-{[2-(4-pyridin-2-ylpiperazin-1-yl)pyridin-3-yl]methyl}pentanamide

理论计算性质

JChem

• Acid pKa: 12.260491
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6923059
• LogD (pH = 7.4): 3.1741
• Log P: 3.239058
• 摩尔折射率: 110.3881 cm^3
• 极化性: 41.215008 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.36
• LOG S: -3.14
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 7